Density Functional Theory Study of H2O Molecules on Cr2O3 Surfaces

Norio Nunomura; Satoshi Sunada

doi:10.4028/www.scientific.net/MSF.783-786.2172

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HomeMaterials Science ForumMaterials Science Forum Vols. 783-786Density Functional Theory Study of H2O Molecules...

Density Functional Theory Study of H₂O Molecules on Cr₂O₃ Surfaces

Abstract:

In order to understand the reactivity of Cr₂O₃ surface towards H₂O molecule, the optimized structure, electronic structure, and the behavior of adsorbates were examined using a first-principles calculation based on density-functional theory (DFT). H₂O coverages varying from a quarter to two monolayers (MLs) were considered. At a low coverage, the oxygen atom of H₂O adsorbs on the Cr atom of the outermost Cr₂O₃ surface layer, the entire H₂O molecule is slanted at the direction of a hollow site, and a molecular plane is nearly parallel to the surface. The hydrogen bond is formed between the surface oxygen atom and the hydrogen atom of H₂O molecule. From the optimized structure, the H₂O dissociation mechanism which passes through a transition state is guessed. For 0.5ML coverage the obtained absorption energy is-82.5 kJ/mol. Our results are in good agreement with other reported theoretical and experimental results.

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Materials Science Forum (Volumes 783-786)

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2172-2175

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https://doi.org/10.4028/www.scientific.net/MSF.783-786.2172

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Online since:

May 2014

Authors:

Norio Nunomura*, Satoshi Sunada

Keywords:

Cr₂O₃, Density Functional Theory (DFT), Electronic Structures, H₂O Molecules

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